STRUCTURE OF TiO2 SURFACES AND THEIR INTERFACES WITH
WATER
A. Selloni - Dept. of Chemistry, Princeton University
Titanium dioxide is a widely used material with a large variety of applications, in heterogeneous
catalysis, as a photocatalyst, in solar cells, etc. The importance of these applications has motivated
a great interest in the surface properties of this material, and indeed TiO2 is the most investigated
single-crystalline system in the surface science of metal oxides. In this talk, we shall discuss the
structure and stability of TiO2 surfaces and their interfaces with water on the basis ab initio
molecular dynamics simulations. Results for both the case of stoichiometric and reduced surfaces
will be presented, showing the critical role of surface defects in the reactivity properties.